9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C21H16BrFN2O2 — CID 3431737

IUPAC9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=CC3c4cc(Br)ccc4OC(c4cccc(F)c4)N3N2)o1
InChIInChI=1S/C21H16BrFN2O2/c1-12-5-7-20(26-12)17-11-18-16-10-14(22)6-8-19(16)27-21(25(18)24-17)13-3-2-4-15(23)9-13/h2-11,18,21,24H,1H3
InChIKeyTVBSQPHWJZGFCG-UHFFFAOYSA-N
MW427.27 g/mol
LogP5.48
Rot. Bonds2

About 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3431737) has the molecular formula C21H16BrFN2O2 and a molecular weight of 427.27 g/mol. Its IUPAC name is 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3431737
Molecular FormulaC21H16BrFN2O2
Molecular Weight427.27 g/mol
Exact Mass426.04
IUPAC Name9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=CC3c4cc(Br)ccc4OC(c4cccc(F)c4)N3N2)o1
InChIInChI=1S/C21H16BrFN2O2/c1-12-5-7-20(26-12)17-11-18-16-10-14(22)6-8-19(16)27-21(25(18)24-17)13-3-2-4-15(23)9-13/h2-11,18,21,24H,1H3
InChIKeyTVBSQPHWJZGFCG-UHFFFAOYSA-N
XLogP5.48
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3431737) is 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=CC3c4cc(Br)ccc4OC(c4cccc(F)c4)N3N2)o1.
What is the InChIKey of 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is TVBSQPHWJZGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2/c1-12-5-7-20(26-12)17-11-18-16-10-14(22)6-8-19(16)27-21(25(18)24-17)13-3-2-4-15(23)9-13/h2-11,18,21,24H,1H3.
What are the key properties of 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 427.27 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(3-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3431737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).